[Q-e-developers] phonon tools

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Tue Mar 13 12:08:22 CET 2012


I have a small tool that would go together with phonons, and that I would  
like to upload on the SVN. It reads a dynamical matrix files with a single  
q in it, then recomputes the symmetries of the crystal and the small gruop  
of q, symmetrizes the matrix, generates the star of q, rotates the  
dynamical matrix and saves the results in another file.

I'm a bit reluctant to stuff it in the PHonon/PH directory, which is  
getting quite crowded, shall we make a PHonon/tools directory where to put  
this kind of small codes? I.e. also q2r, matdyn and dynmat could go there

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05



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